ChemSpider 2D Image | (2E)-N-(5-Chloro-2-methylphenyl)-2-cyano-3-(5-nitro-2-furyl)acrylamide | C15H10ClN3O4

(2E)-N-(5-Chloro-2-methylphenyl)-2-cyano-3-(5-nitro-2-furyl)acrylamide

  • Molecular FormulaC15H10ClN3O4
  • Average mass331.711 Da
  • Monoisotopic mass331.035980 Da
  • ChemSpider ID4747343
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-N-(5-Chlor-2-methylphenyl)-2-cyan-3-(5-nitro-2-furyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(5-Chloro-2-methylphenyl)-2-cyano-3-(5-nitro-2-furyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(5-Chloro-2-méthylphényl)-2-cyano-3-(5-nitro-2-furyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(5-chloro-2-methylphenyl)-2-cyano-3-(5-nitro-2-furanyl)-, (2E)- [ACD/Index Name]
(2E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(5-nitro(2-furyl))prop-2-enamide
(2E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(5-nitrofuran-2-yl)prop-2-enamide
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(5-nitrofuran-2-yl)prop-2-enamide
444182-67-6 [RN]
N-(5-Chloro-2-methyl-phenyl)-2-cyano-3-(5-nitro-furan-2-yl)-acrylamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02795223 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 553.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.4±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 356.63
    ACD/KOC (pH 5.5): 2336.02
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 355.83
    ACD/KOC (pH 7.4): 2330.79
    Polar Surface Area: 112 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 223.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  526.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  224.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.32E-011  (Modified Grain method)
        Subcooled liquid VP: 5.97E-009 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  3.221
           log Kow used: 3.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  73.536 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Allylic/Vinyl Nitriles
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.05E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.854E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.21  (KowWin est)
      Log Kaw used:  -13.367  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.577
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6740
       Biowin2 (Non-Linear Model)     :   0.8438
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8785  (months      )
       Biowin4 (Primary Survey Model) :   3.1671  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1691
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2706
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  7.96E-007 Pa (5.97E-009 mm Hg)
      Log Koa (Koawin est  ): 16.577
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.77 
           Octanol/air (Koa) model:  9.27E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.5470 E-12 cm3/molecule-sec
          Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.757 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
          Half-Life =    10.914 Days (at 7E11 mol/cm3)
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3003
          Log Koc:  3.478 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.769 (BCF = 58.81)
           log Kow used: 3.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.016E+012  hours   (4.232E+010 days)
        Half-Life from Model Lake : 1.108E+013  hours   (4.616E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.93  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.79  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.15e-006       5.4          1000       
       Water     9.89            1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  0.412           1.3e+004     0          
         Persistence Time: 2.76e+003 hr
    
    
    
    
                        

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